Information card for entry 1545392

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O1C(=O)C[C@@H]2OC(C=CC[C@]12C)(C)C
• Title of publication: Synthesis of (+)-Greek Tobacco Lactone via a Diastereoablative Epoxidation and a Selenium-Catalyzed Oxidative Cyclization.
• Authors of publication: Leisering, Stefan; Riaño, Iker; Depken, Christian; Gross, Leona J.; Weber, Manuela; Lentz, Dieter; Zimmer, Reinhold; Stark, Christian B. W.; Breder, Alexander; Christmann, Mathias
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 1478 - 1481
• a: 16.6466 ± 0.0005 Å
• b: 5.644 ± 0.0002 Å
• c: 13.4475 ± 0.0004 Å
• α: 90°
• β: 124.53 ± 0.001°
• γ: 90°
• Cell volume: 1040.86 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No